Molecule

ID:33170

General Information
Structure
Molecular Formula
C₈H₁₃ClN₂O
Molecular Mass
188.65462
Exact Mass
188.07164073
Charge
0
InChI
InChI=1S/C8H12N2O.ClH/c1-3-8-9-4-5-10(8)6-7(2)11;/h4-5H,3,6H2,1-2H3;1H
InChIKey
JXWLGVVOYMNISD-UHFFFAOYSA-N
Canonic Smiles
CCc1nccn1CC(=O)C.Cl
Isomeric Smiles
n1(c(ncc1)CC)CC(=O)C.Cl
Calculated Properties
JChem
Acid pKa
18.081244
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.27474952
LogD (pH = 7.4)
0.5310043
Log P
0.70966125
Molar Refractivity
42.6128
Polarizability
16.345964
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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